(2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid

C11H10FNO4S — CID 170333987

IUPAC(2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)S[C@H](F)CN(C(=O)O)C2
InChIInChI=1S/C11H10FNO4S/c12-9-5-13(11(16)17)4-7-2-1-6(10(14)15)3-8(7)18-9/h1-3,9H,4-5H2,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyIFPJHAXVEYAHGQ-VIFPVBQESA-N
MW271.27 g/mol
LogP2.27
Rot. Bonds1

About (2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid

(2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid (PubChem CID 170333987) has the molecular formula C11H10FNO4S and a molecular weight of 271.27 g/mol. Its IUPAC name is (2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid
PubChem CID170333987
Molecular FormulaC11H10FNO4S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Name(2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1)S[C@H](F)CN(C(=O)O)C2
InChIInChI=1S/C11H10FNO4S/c12-9-5-13(11(16)17)4-7-2-1-6(10(14)15)3-8(7)18-9/h1-3,9H,4-5H2,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyIFPJHAXVEYAHGQ-VIFPVBQESA-N
XLogP2.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 103997300
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CID 103019250
2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997240
(2S)-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxylic acid
CID 170334072
2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997148
5-carbamoyl-1,3-dihydroisoindole-2-carboxylic acid
CID 174890707
2-(2-methylcyclopentanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107175900
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
11-fluoro-2-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinoline-9-carboxylic acid
CID 70648140
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
2-(2-methyloxolane-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997295
2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid?
The IUPAC name of (2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid (CID 170333987) is (2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid.
What is the SMILES notation for (2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid?
The canonical SMILES for (2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid is O=C(O)c1ccc2c(c1)S[C@H](F)CN(C(=O)O)C2.
What is the InChIKey of (2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid?
The InChIKey is IFPJHAXVEYAHGQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10FNO4S/c12-9-5-13(11(16)17)4-7-2-1-6(10(14)15)3-8(7)18-9/h1-3,9H,4-5H2,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid?
(2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylic acid is sourced from PubChem (CID 170333987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).